Role of Topological, Electronic, Geometrical, Constitutional and Quantum Chemical Based Descriptors in QSAR: mPGES-1 as a Case Study

Current Topics in Medicinal Chemistry
Ashish GuptaPolamarasetty Aparoy

Abstract

Quantitative Structure Activity Relationship (QSAR) is one of the widely used ligand based drug design strategies. Although a number of QSAR studies have been reported, debates over the limitations and accuracy of QSAR models are at large. In this review the applicability of various classes of molecular descriptors in QSAR has been explained. Protocol for QSAR model development and validation is presented. Here we discuss a case study on 7-Phenyl-imidazoquinolin-4(5H)-one derivatives as potent mPGES-1 inhibitors to identify crucial physicochemical properties responsible for mPGES-1 inhibition. The case study explains the methodology for QSAR analysis, validation of the developed models and role of diverse classes of molecular descriptors in defining the inhibitory activity of considered inhibitors. Various molecular descriptors derived from 2D/3D structure and quantum mechanics were considered in the study. Initially, QSAR models for the training set compounds were developed individually for each class of molecular descriptors. Further, a combined QSAR model was developed using the best descriptor from all the classes. The models obtained were further validated using an external test set. Combined QSAR model exhibited the best ...Continue Reading

Citations

Oct 30, 2018·Chemical Research in Toxicology·Yue ChenWeihua Li

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